Computer modeling of whey protein β-lactoglobulin behavior in the activated liquid systems

Abstract

There is a problem of raw milk deficit in East and Central Europe countries that can be solved by effective using of the secondary raw materials such as milk whey, which is produced in the enormous volumes. The most popular method of whey reservation that could prolong its shelf-life is drying by the different ways, which is used for treating 60% of the produced whey. Dry whey could be reconstituted and then using for some kinds of technologies. Reconstituted whey in that case must have the same properties as a natural one such as high stability without any chemical stabilizers using, and have the physical and chemical properties appropriated for its using as an ingredient for respective foodstuffs production. In that way, behavior of the dry whey in the different solvent types reconstituted by existed methods is one of the actual task. Different pH-level influence on the whey protein (β-lactoglobulin) hydration was studied by using of the computer molecular modeling method in the special programs Visual Molecular Dynamics (VMD), Nanoscale Molecular Dynamics (NAMD) and Adaptive Poisson-Boltzmann Solver (APBS) plugin. β-lactoglobuline molecule was placed into the water box corresponded with the molecule size, and the pH-level was set by the APBS plugin. The conformation state of the protein was calculated by molecular dynamic method using that was made in NAMD. VMD program was used for visualization of the calculation results. The results of modeling showed that the shape and size of protein molecules in alkaline environment at the level pH = 11 was comparable to the conforma-tional state of molecule in acidic medium at pH = 2. The model of protein had branched fragments and poles of globules at the level pH = 2. These fragments could be the active centers of molecule due to formed charges of them, and could be involved into intermo-lecular bonds formation. It was recommended to use the alkaline (catholyte) and acidic medium (anolyte) at the level pH = 11.0 and pH = 2.0 respectively for reaction ability increasing as well as intensification of the hydration and stabilization processes of the systems contained the whey protein